From d9f702f5b3e58af9d930becbd90b58166c8fe821 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Tue, 18 Dec 2018 10:48:57 +0100
Subject: [PATCH] throw error if molck operations get an invalid compound
library
---
modules/mol/alg/src/molck.cc | 24 +++++++++++++++++++++++-
1 file changed, 23 insertions(+), 1 deletion(-)
diff --git a/modules/mol/alg/src/molck.cc b/modules/mol/alg/src/molck.cc
index ef5585d89..f0b8f946d 100644
--- a/modules/mol/alg/src/molck.cc
+++ b/modules/mol/alg/src/molck.cc
@@ -4,6 +4,7 @@
#include <ost/conop/amino_acids.hh>
#include <ost/conop/rule_based.hh>
#include <ost/mol/alg/molck.hh>
+#include <ost/message.hh>
using namespace ost::conop;
using namespace ost::mol;
@@ -11,6 +12,11 @@ using namespace ost::mol;
void ost::mol::alg::MapNonStandardResidues(EntityHandle& ent, CompoundLibPtr lib) {
// TODO: Maybe it is possible to make it in-place operation
+
+ if(!lib) {
+ throw ost::Error("Require valid compound library!");
+ }
+
EntityHandle new_ent=CreateEntity();
new_ent.SetName(ent.GetName());
ChainHandleList chains=ent.GetChainList();
@@ -58,6 +64,11 @@ void ost::mol::alg::RemoveAtoms(
bool rm_oxt_atoms,
bool rm_zero_occ_atoms,
bool colored /*=true*/){
+
+ if(!lib) {
+ throw ost::Error("Require valid compound library!");
+ }
+
XCSEditor edi=ent.EditXCS();
Diagnostics diags;
Checker checker(lib, ent, diags);
@@ -124,6 +135,11 @@ void ost::mol::alg::RemoveAtoms(
}
void ost::mol::alg::CleanUpElementColumn(EntityHandle& ent, CompoundLibPtr lib){
+
+ if(!lib) {
+ throw ost::Error("Require valid compound library!");
+ }
+
ChainHandleList chains=ent.GetChainList();
for (ChainHandleList::const_iterator c=chains.begin();c!=chains.end();++c) {
ResidueHandleList residues = c->GetResidueList();
@@ -152,6 +168,11 @@ void ost::mol::alg::Molck(
ost::mol::EntityHandle& ent,
ost::conop::CompoundLibPtr lib,
const ost::mol::alg::MolckSettings& settings=ost::mol::alg::MolckSettings()){
+
+ if(!lib) {
+ throw ost::Error("Require valid compound library!");
+ }
+
if (settings.map_nonstd_res) {
ost::mol::alg::MapNonStandardResidues(ent, lib);
}
@@ -166,4 +187,5 @@ void ost::mol::alg::Molck(
if (settings.assign_elem) {
ost::mol::alg::CleanUpElementColumn(ent, lib);
}
-}
\ No newline at end of file
+}
+
--
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